CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12198 (9942)

Formula C₂₉H₃₀F₃N₂O₅P

MW 574.54

InChIKey BVXLAHSJXXSWFF-QFHWENMZNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 70

Number_Heavy_Atoms 40

Number_Rings 5

Number_Bonds 74

Rotat_Bonds 9

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 7

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 2

XLogP3 0

XLogP 5.04

logP 6.3525

PSA 118.56

MR 144.248

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -387.77865

PM7_Total_Energy_ev -7392.7802

PM7_Electronic_Energy_ev -69206.30461

PM7_Dipole_Debye 4.61067

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.08

PM7_LUMO_Energy_ev -0.909

PM7_COSMO_Area_square_ang 503.52

PM7_COSMO_Volue_cubic_ang 629.12

PM7_Electron_Affinity_ev 0.909

PM7_Ionization_Energy_ev 9.08

PM7_Energy_Gap_ev 8.171

PM7_Global_Hardness_ev 4.0855

PM7_Global_Softness_ev 0.24476808224207564

PM7_Chemical_Potential_ev -4.9945

PM7_Electronigativity_ev 4.9945

PM7_Back_Donation_Energy_ev -1.021375

PM7_Electrophilicity_ev 3.052873607881532

OPENEYE_Name [(2~{R},4~{a}~{S},10~{a}~{R})-4~{a}-benzyl-7-[(2-methyl-3-pyridyl)carbamoyl]-2-(trifluoromethyl)-1,3,4,9,10,10~{a}-hexahydrophenanthren-2-yl] dihydrogen phosphate

SMILES c1ccc(cc1)CC23c4ccc(cc4CCC2CC(CC3)(C(F)(F)F)OP(=O)(O)O)C(=O)Nc5cccnc5C

Canonical_SMILES O=C(c1ccc2c(c1)CC[C@H]1[C@]2(CC[C@](C1)(OP(=O)(O)O)C(F)(F)F)Cc1ccccc1)Nc1cccnc1C

InChI 1/C29H30F3N2O5P/c1-19-25(8-5-15-33-19)34-26(35)22-10-12-24-21(16-22)9-11-23-18-28(29(30,31)32,39-40(36,37)38)14-13-27(23,24)17-20-6-3-2-4-7-20/h2-8,10,12,15-16,23H,9,11,13-14,17-18H2,1H3,(H,34,35)(H2,36,37,38)/f/h34,36-37H

InChI_3D 1S/C29H30F3N2O5P/c1-19-25(8-5-15-33-19)34-26(35)22-10-12-24-21(16-22)9-11-23-18-28(29(30,31)32,39-40(36,37)38)14-13-27(23,24)17-20-6-3-2-4-7-20/h2-8,10,12,15-16,23H,9,11,13-14,17-18H2,1H3,(H,34,35)(H2,36,37,38)/t23-,27+,28-/m1/s1

AuxInfo 1/1/N:27,1,2,3,4,7,8,9,19,5,20,6,21,22,11,10,28,23,17,15,14,12,24,13,16,18,25,26,29,37,38,39,30,31,32,33,34,35,36,40/E:(3,4)(6,7)(30,31,32)(36,37,38)/F:27,1,2,3,4,7,8,9,19,5,20,6,21,22,11,10,28,23,17,15,14,12,24,13,16,18,25,26,29,37,38,39,30,31,32,34,35,33,36,40/E:(3,4)(6,7)(30,31,32)(36,37)/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOFFFPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d5;s2;d3;d4;;s4;s5d10;s6;s10d13;d7s8;s9;d16;s12;s14;s19;;s21;;s20s23;s13s21s24;s22s23;s17;s15s25;s26;d11s17;s16s18;d18;;;;s26;s29;s29;s29;d33s34s35s36;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s27;s27;s27;s28;s28;s31;s34;s35;/rC:5.2212,2.494,0;4.3529,1.998,0;6.0879,1.995,0;-.8675,.4975,0;3.4691,-1.0047,0;4.3414,-1.5093,0;4.3511,.9929,0;6.0861,.9898,0;;2.5967,-2.5099,0;-.8675,1.5027,0;2.5966,-1.505,0;4.3337,-2.512,0;3.4613,-3.0124,0;5.2177,.4836,0;.8675,.4975,0;.8675,1.5027,0;1.7313,-1.0038,0;3.4584,-4.0237,0;4.328,-4.5345,0;6.0864,-2.5179,0;6.961,-3.0262,0;6.0748,-4.5426,0;5.2059,-4.0287,0;5.2116,-3.0164,0;6.9552,-4.0386,0;2.3856,2.3732,0;5.2147,-1.2664,0;7.5466,-5.6857,0;0,2.0104,0;1.7328,-.0038,0;.8646,-1.5025,0;10.6515,-3.406,0;9.8345,-4.5604,0;9.4971,-2.589,0;8.6802,-3.7434,0;6.6054,-6.0236,0;8.4878,-5.3478,0;7.8845,-6.6269,0;9.6658,-3.5747,0;5.2221,2.994,0;3.9206,2.2494,0;6.5209,2.2449,0;-1.3001,.2469,0;3.47,-.5047,0;4.7755,-1.2611,0;3.9169,.7449,0;6.5194,.7403,0;0,-.5,0;2.1633,-2.7593,0;-1.3012,1.7514,0;2.9664,-3.9348,0;3.2846,-4.4926,0;4.0045,-4.9159,0;4.6482,-4.9186,0;6.4092,-2.1361,0;5.7668,-2.1334,0;7.453,-3.1154,0;7.1338,-2.557,0;5.7503,-4.9229,0;6.3939,-4.9275,0;5.6409,-3.7822,0;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;4.7147,-1.2655,0;5.7147,-1.2672,0;2.1662,.2456,0;10.3035,-4.7337,0;9.0281,-2.4157,0;

Duplicates DB12198

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12198.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12198.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12198.sdf

Formula	C₂₉H₃₀F₃N₂O₅P
MW	574.54
InChIKey	BVXLAHSJXXSWFF-QFHWENMZNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	70
Number_Heavy_Atoms	40
Number_Rings	5
Number_Bonds	74
Rotat_Bonds	9
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	7
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	2
XLogP3	0
XLogP	5.04
logP	6.3525
PSA	118.56
MR	144.248
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-387.77865
PM7_Total_Energy_ev	-7392.7802
PM7_Electronic_Energy_ev	-69206.30461
PM7_Dipole_Debye	4.61067
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.08
PM7_LUMO_Energy_ev	-0.909
PM7_COSMO_Area_square_ang	503.52
PM7_COSMO_Volue_cubic_ang	629.12
PM7_Electron_Affinity_ev	0.909
PM7_Ionization_Energy_ev	9.08
PM7_Energy_Gap_ev	8.171
PM7_Global_Hardness_ev	4.0855
PM7_Global_Softness_ev	0.24476808224207564
PM7_Chemical_Potential_ev	-4.9945
PM7_Electronigativity_ev	4.9945
PM7_Back_Donation_Energy_ev	-1.021375
PM7_Electrophilicity_ev	3.052873607881532
OPENEYE_Name	[(2~{R},4~{a}~{S},10~{a}~{R})-4~{a}-benzyl-7-[(2-methyl-3-pyridyl)carbamoyl]-2-(trifluoromethyl)-1,3,4,9,10,10~{a}-hexahydrophenanthren-2-yl] dihydrogen phosphate
SMILES	c1ccc(cc1)CC23c4ccc(cc4CCC2CC(CC3)(C(F)(F)F)OP(=O)(O)O)C(=O)Nc5cccnc5C
Canonical_SMILES	O=C(c1ccc2c(c1)CC[C@H]1[C@]2(CC[C@](C1)(OP(=O)(O)O)C(F)(F)F)Cc1ccccc1)Nc1cccnc1C
InChI	1/C29H30F3N2O5P/c1-19-25(8-5-15-33-19)34-26(35)22-10-12-24-21(16-22)9-11-23-18-28(29(30,31)32,39-40(36,37)38)14-13-27(23,24)17-20-6-3-2-4-7-20/h2-8,10,12,15-16,23H,9,11,13-14,17-18H2,1H3,(H,34,35)(H2,36,37,38)/f/h34,36-37H
InChI_3D	1S/C29H30F3N2O5P/c1-19-25(8-5-15-33-19)34-26(35)22-10-12-24-21(16-22)9-11-23-18-28(29(30,31)32,39-40(36,37)38)14-13-27(23,24)17-20-6-3-2-4-7-20/h2-8,10,12,15-16,23H,9,11,13-14,17-18H2,1H3,(H,34,35)(H2,36,37,38)/t23-,27+,28-/m1/s1
AuxInfo	1/1/N:27,1,2,3,4,7,8,9,19,5,20,6,21,22,11,10,28,23,17,15,14,12,24,13,16,18,25,26,29,37,38,39,30,31,32,33,34,35,36,40/E:(3,4)(6,7)(30,31,32)(36,37,38)/F:27,1,2,3,4,7,8,9,19,5,20,6,21,22,11,10,28,23,17,15,14,12,24,13,16,18,25,26,29,37,38,39,30,31,32,34,35,33,36,40/E:(3,4)(6,7)(30,31,32)(36,37)/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOFFFPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d5;s2;d3;d4;;s4;s5d10;s6;s10d13;d7s8;s9;d16;s12;s14;s19;;s21;;s20s23;s13s21s24;s22s23;s17;s15s25;s26;d11s17;s16s18;d18;;;;s26;s29;s29;s29;d33s34s35s36;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s27;s27;s27;s28;s28;s31;s34;s35;/rC:5.2212,2.494,0;4.3529,1.998,0;6.0879,1.995,0;-.8675,.4975,0;3.4691,-1.0047,0;4.3414,-1.5093,0;4.3511,.9929,0;6.0861,.9898,0;;2.5967,-2.5099,0;-.8675,1.5027,0;2.5966,-1.505,0;4.3337,-2.512,0;3.4613,-3.0124,0;5.2177,.4836,0;.8675,.4975,0;.8675,1.5027,0;1.7313,-1.0038,0;3.4584,-4.0237,0;4.328,-4.5345,0;6.0864,-2.5179,0;6.961,-3.0262,0;6.0748,-4.5426,0;5.2059,-4.0287,0;5.2116,-3.0164,0;6.9552,-4.0386,0;2.3856,2.3732,0;5.2147,-1.2664,0;7.5466,-5.6857,0;0,2.0104,0;1.7328,-.0038,0;.8646,-1.5025,0;10.6515,-3.406,0;9.8345,-4.5604,0;9.4971,-2.589,0;8.6802,-3.7434,0;6.6054,-6.0236,0;8.4878,-5.3478,0;7.8845,-6.6269,0;9.6658,-3.5747,0;5.2221,2.994,0;3.9206,2.2494,0;6.5209,2.2449,0;-1.3001,.2469,0;3.47,-.5047,0;4.7755,-1.2611,0;3.9169,.7449,0;6.5194,.7403,0;0,-.5,0;2.1633,-2.7593,0;-1.3012,1.7514,0;2.9664,-3.9348,0;3.2846,-4.4926,0;4.0045,-4.9159,0;4.6482,-4.9186,0;6.4092,-2.1361,0;5.7668,-2.1334,0;7.453,-3.1154,0;7.1338,-2.557,0;5.7503,-4.9229,0;6.3939,-4.9275,0;5.6409,-3.7822,0;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;4.7147,-1.2655,0;5.7147,-1.2672,0;2.1662,.2456,0;10.3035,-4.7337,0;9.0281,-2.4157,0;
Duplicates	DB12198
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12198.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12198.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12198.sdf